EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10369599

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10369599


InChI Key	BXZTVDWJXIYBAO-UHFFFAOYSA-N
Smiles	COC1=CC(=C(C=C1)OC)C(=O)CCCC(=O)C2=C(C=CC(=C2)OC)OC
InChI	InChI=1S/C21H24O6/c1-24-14-8-10-20(26-3)16(12-14)18(22)6-5-7-19(23)17-13-15(25-2)9-11-21(17)27-4/h8-13H,5-7H2,1-4H3

InChI Key

BXZTVDWJXIYBAO-UHFFFAOYSA-N

Smiles

COC1=CC(=C(C=C1)OC)C(=O)CCCC(=O)C2=C(C=CC(=C2)OC)OC

InChI

InChI=1S/C21H24O6/c1-24-14-8-10-20(26-3)16(12-14)18(22)6-5-7-19(23)17-13-15(25-2)9-11-21(17)27-4/h8-13H,5-7H2,1-4H3

Property Name	Value
Molecular Formula	C21H24O6
Molecular Weight	372.16
AlogP	3.96
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	71.06
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H24O6

Molecular Weight

372.16

AlogP

3.96

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

71.06

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	10365-22-7
NORMAN SUSDAT
PubChem	2729481
ChemSpider	2011437.0

Resources

Reference

CAS NUMBER

10365-22-7

NORMAN SUSDAT

PubChem

2729481

ChemSpider

2011437.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,5-BIS(2,5-DIMETHOXYPHENYL)PENTANE-1,5-DIONE

Structure

Physicochemical Descriptors

Cross References